tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate

C16H23N3O4 — CID 168992585

IUPACtert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC=O)c(O)c2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)12-4-5-13(17-11-20)14(21)10-12/h4-5,10-11,21H,6-9H2,1-3H3,(H,17,20)
InChIKeyBWLMFYXAQANYRG-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate (PubChem CID 168992585) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate
PubChem CID168992585
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC=O)c(O)c2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)12-4-5-13(17-11-20)14(21)10-12/h4-5,10-11,21H,6-9H2,1-3H3,(H,17,20)
InChIKeyBWLMFYXAQANYRG-UHFFFAOYSA-N
XLogP2.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate (CID 168992585) is tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC=O)c(O)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate?
The InChIKey is BWLMFYXAQANYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)12-4-5-13(17-11-20)14(21)10-12/h4-5,10-11,21H,6-9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 168992585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).